CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at wB97X-D/6-311G*

	hartrees
Energy at 0K	-311.051000
Energy at 298.15K
HF Energy	-311.051000
Nuclear repulsion energy	335.635510

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at wB97X-D/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3110	3110	76.55
2	A	3100	3100	85.33
3	A	3096	3096	21.32
4	A	3092	3092	69.05
5	A	3083	3083	39.90
6	A	3077	3077	37.31
7	A	3051	3051	18.53
8	A	3048	3048	17.26
9	A	3045	3045	56.17
10	A	3031	3031	25.39
11	A	3009	3009	49.87
12	A	2995	2995	81.88
13	A	1543	1543	8.96
14	A	1522	1522	3.06
15	A	1519	1519	8.65
16	A	1513	1513	8.33
17	A	1507	1507	4.02
18	A	1497	1497	3.72
19	A	1443	1443	4.81
20	A	1426	1426	8.16
21	A	1424	1424	2.53
22	A	1414	1414	2.27
23	A	1407	1407	0.36
24	A	1386	1386	0.14
25	A	1355	1355	6.79
26	A	1342	1342	12.40
27	A	1314	1314	4.76
28	A	1294	1294	18.36
29	A	1264	1264	2.44
30	A	1234	1234	4.81
31	A	1201	1201	111.94
32	A	1153	1153	18.06
33	A	1132	1132	3.54
34	A	1065	1065	2.84
35	A	1051	1051	11.17
36	A	1036	1036	14.89
37	A	1004	1004	8.58
38	A	921	921	1.42
39	A	918	918	2.37
40	A	873	873	3.19
41	A	846	846	4.57
42	A	824	824	6.16
43	A	768	768	1.21
44	A	579	579	6.57
45	A	518	518	1.97
46	A	427	427	1.86
47	A	365	365	0.56
48	A	325	325	0.17
49	A	281	281	2.49
50	A	199	199	2.25
51	A	131	131	2.69

Unscaled Zero Point Vibrational Energy (zpe) 38879.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38879.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at wB97X-D/6-311G*

A	B	C
0.11136	0.10102	0.06073

See section I.F.4 to change rotational constant units

Geometric Data calculated at wB97X-D/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.784	-1.195	-0.488
C2	-1.692	-0.218	-0.035
C3	-1.064	1.110	0.406
C4	0.187	1.515	-0.383
C5	1.464	0.841	0.131
C6	1.548	-0.668	-0.101
C7	0.323	-1.458	0.348
H8	-2.355	-0.049	-0.887
H9	-2.307	-0.622	0.784
H10	-1.836	1.882	0.313
H11	-0.810	1.075	1.472
H12	0.047	1.299	-1.448
H13	0.318	2.599	-0.300
H14	2.334	1.314	-0.338
H15	1.553	1.048	1.206
H16	1.684	-0.870	-1.169
H17	2.435	-1.064	0.409
H18	0.081	-1.256	1.402
H19	0.526	-2.529	0.262

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4092	2.4889	2.8810	3.0964	2.4224	1.4124	1.9852	2.0656	3.3493	2.9993	2.7988	3.9556	4.0054	3.6556	2.5808	3.3444	2.0797	2.0147
C2	1.4092		1.5339	2.5794	3.3334	3.2719	2.3972	1.0929	1.1010	2.1331	2.1721	2.7061	3.4706	4.3184	3.6973	3.6206	4.2362	2.5072	3.2172
C3	2.4889	1.5339		1.5326	2.5572	3.2001	2.9197	2.1640	2.1656	1.0955	1.0964	2.1695	2.1503	3.4844	2.7370	3.7350	4.1194	2.8115	3.9744
C4	2.8810	2.5794	1.5326		1.5331	2.5881	3.0646	3.0266	3.4851	2.1699	2.1508	1.0959	1.0949	2.1575	2.1470	2.9235	3.5118	3.2980	4.1096
C5	3.0964	3.3334	2.5572	1.5331		1.5291	2.5760	4.0518	4.0975	3.4652	2.6501	2.1704	2.1419	1.0954	1.0982	2.1601	2.1561	2.8159	3.5014
C6	2.4224	3.2719	3.2001	2.5881	1.5291		1.5250	4.0294	3.9554	4.2572	3.3268	2.8170	3.4961	2.1451	2.1565	1.0958	1.0967	2.1810	2.1546
C7	1.4124	2.3972	2.9197	3.0646	2.5760	1.5250		3.2687	2.7940	3.9773	2.9935	3.3018	4.1083	3.4925	2.9200	2.1210	2.1491	1.1001	1.0937
H8	1.9852	1.0929	2.1640	3.0266	4.0518	4.0294	3.2687		1.7674	2.3317	3.0354	2.8113	3.8082	4.9141	4.5667	4.1311	5.0649	3.5539	3.9714
H9	2.0656	1.1010	2.1656	3.4851	4.0975	3.9554	2.7940	1.7674		2.5911	2.3648	3.7703	4.2943	5.1523	4.2263	4.4500	4.7772	2.5465	3.4546
H10	3.3493	2.1331	1.0955	2.1699	3.4652	4.2572	3.9773	2.3317	2.5911		1.7460	2.6432	2.3517	4.2586	3.6025	4.7069	5.1892	3.8353	5.0040
H11	2.9993	2.1721	1.0964	2.1508	2.6501	3.3268	2.9935	3.0354	2.3648	1.7460		3.0512	2.5952	3.6354	2.3775	4.1197	4.0289	2.4963	4.0294
H12	2.7988	2.7061	2.1695	1.0959	2.1704	2.8170	3.3018	2.8113	3.7703	2.6432	3.0512		1.7554	2.5420	3.0617	2.7309	3.8380	3.8278	4.2201
H13	3.9556	3.4706	2.1503	1.0949	2.1419	3.4961	4.1083	3.8082	4.2943	2.3517	2.5952	1.7554		2.3908	2.4897	3.8275	4.2892	4.2209	5.1631
H14	4.0054	4.3184	3.4844	2.1575	1.0954	2.1451	3.4925	4.9141	5.1523	4.2586	3.6354	2.5420	2.3908		1.7509	2.4252	2.4942	3.8354	4.2897
H15	3.6556	3.6973	2.7370	2.1470	1.0982	2.1565	2.9200	4.5667	4.2263	3.6025	2.3775	3.0617	2.4897	1.7509		3.0552	2.4234	2.7410	3.8394
H16	2.5808	3.6206	3.7350	2.9235	2.1601	1.0958	2.1210	4.1311	4.4500	4.7069	4.1197	2.7309	3.8275	2.4252	3.0552		1.7581	3.0543	2.4788
H17	3.3444	4.2362	4.1194	3.5118	2.1561	1.0967	2.1491	5.0649	4.7772	5.1892	4.0289	3.8380	4.2892	2.4942	2.4234	1.7581		2.5624	2.4114
H18	2.0797	2.5072	2.8115	3.2980	2.8159	2.1810	1.1001	3.5539	2.5465	3.8353	2.4963	3.8278	4.2209	3.8354	2.7410	3.0543	2.5624		1.7657
H19	2.0147	3.2172	3.9744	4.1096	3.5014	2.1546	1.0937	3.9714	3.4546	5.0040	4.0294	4.2201	5.1631	4.2897	3.8394	2.4788	2.4114	1.7657

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.422	O1	C2	H8	104.300
O1	C2	H9	110.150	O1	C7	C6	111.050
O1	C7	H18	111.124	O1	C7	H19	106.311
C2	O1	C7	116.331	C2	C3	C4	114.519
C2	C3	H10	107.259	C2	C3	H11	110.231
C3	C2	H8	109.796	C3	C2	H9	109.451
C3	C4	C5	113.048	C3	C4	H12	110.146
C3	C4	H13	108.703	C4	C3	H10	110.204
C4	C3	H11	108.649	C4	C5	C6	115.376
C4	C5	H14	109.192	C4	C5	H15	108.219
C5	C4	H12	110.177	C5	C4	H13	108.021
C5	C6	C7	115.013	C5	C6	H16	109.651
C5	C6	H17	109.286	C6	C5	H14	108.505
C6	C5	H15	109.227	C6	C7	H18	111.336
C6	C7	H19	109.623	C7	C6	H16	106.914
C7	C6	H17	109.018	H8	C2	H9	107.341
H10	C3	H11	105.610	H12	C4	H13	106.499
H14	C5	H15	105.909	H16	C6	H17	106.615
H18	C7	H19	107.189

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G* Charges (e)

Number	Element	Mulliken
1	O	-0.340
2	C	-0.207
3	C	-0.499
4	C	-0.410
5	C	-0.437
6	C	-0.419
7	C	-0.234
8	H	0.211
9	H	0.199
10	H	0.223
11	H	0.213
12	H	0.222
13	H	0.219
14	H	0.219
15	H	0.205
16	H	0.218
17	H	0.208
18	H	0.190
19	H	0.219

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.310	0.842	0.991	1.337
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-43.679	-2.211	-0.533
y	-2.211	-45.667	-1.839
z	-0.533	-1.839	-45.277

Traceless
	x	y	z
x	1.793	-2.211	-0.533
y	-2.211	-1.189	-1.839
z	-0.533	-1.839	-0.604

Polar
3z²-r²	-1.207
x²-y²	1.988
xy	-2.211
xz	-0.533
yz	-1.839

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.951	-0.352	-0.098
y	-0.352	10.293	-0.178
z	-0.098	-0.178	9.107

<r²> (average value of r²) Å²

<r²>	211.342
(<r²>)^1/2	14.538

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: wB97X-D/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: wB97X-D/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)